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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:39 UTC

Update Date

2021-09-26 23:00:55 UTC

HMDB ID

HMDB0249835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetilistat

Description

Cetilistat, also known as oblean, belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). Based on a literature review a significant number of articles have been published on Cetilistat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetilistat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetilistat 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


  Mrv0541 02231218172D          

 29 30  0  0  0  0            999 V2000
   13.0806    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6518    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3663    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4216   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0249835
     RDKit          3D
Cetilistat
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.8697    0.5761   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6919   -0.8696   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878   -0.9788   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -0.5002   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -0.6323   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.1682    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.1184    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.7432    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3441    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0554    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.6639    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    1.3162    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.9230    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.5785    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.9844   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.3725   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.7694   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.2781   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.9994   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -0.5822   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.2943   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -0.8047   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    0.4412   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.9994   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409    1.1452    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.6693    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.3861    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    2.5098    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    0.8753    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.7534   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3526    1.2160   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9424    0.8540   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5714   -1.5097   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795   -1.1856   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403   -0.3793    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3409   -2.0325   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    0.5555   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -1.0953   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.7366    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -0.6145   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    1.2536    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.2420    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801    0.6035    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -0.9689    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    1.8828    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.5879    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.8350   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7319    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    2.1459    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.6870   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.4383    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.9580    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.9127    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.3974    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.4261    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3040   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.9659    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.0404    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.0883   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -0.7805   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7139   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7368   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -2.2632   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.3396   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.7108   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    1.5539    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445    0.1719   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400    2.1288    0.5841 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 18  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 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
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  END


  Mrv0541 02231218172D          

 29 30  0  0  0  0            999 V2000
   13.0806    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6518    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3663    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4216   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249835

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

> <INCHI_KEY>
MVCQKIKWYUURMU-UHFFFAOYSA-N

> <FORMULA>
C25H39NO3

> <MOLECULAR_WEIGHT>
401.5821

> <EXACT_MASS>
401.292994119

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20648535168508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.260969958666667

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.378443336330247

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
121.45939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetilistat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249835
     RDKit          3D
Cetilistat
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.8697    0.5761   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6919   -0.8696   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878   -0.9788   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -0.5002   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -0.6323   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.1682    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.1184    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.7432    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3441    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0554    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.6639    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    1.3162    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.9230    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.5785    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.9844   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.3725   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.7694   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.2781   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.9994   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -0.5822   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.2943   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -0.8047   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    0.4412   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.9994   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409    1.1452    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.6693    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.3861    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    2.5098    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    0.8753    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.7534   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3526    1.2160   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9424    0.8540   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5714   -1.5097   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795   -1.1856   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403   -0.3793    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3409   -2.0325   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    0.5555   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -1.0953   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.7366    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -0.6145   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    1.2536    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.2420    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801    0.6035    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -0.9689    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    1.8828    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.5879    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.8350   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7319    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    2.1459    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.6870   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.4383    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.9580    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.9127    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.3974    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.4261    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3040   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.9659    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.0404    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.0883   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -0.7805   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7139   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7368   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -2.2632   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.3396   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.7108   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    1.5539    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445    0.1719   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400    2.1288    0.5841 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 18  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 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
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      24.417   2.283   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.751  -0.027   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.084  -2.336   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      27.084   2.283   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.748   2.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.415   1.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.082   1.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.081   2.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.416   2.283   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748   1.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.749   1.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.414   2.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.083   2.283   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   1.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.416   1.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.747   2.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.750   2.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.413   1.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.084   1.513   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080   2.283   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.751   1.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.418   1.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.418  -0.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.084  -0.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.795  -0.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.795   2.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.190  -0.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.190   1.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.520  -0.834   0.000  0.00  0.00           C+0
CONECT    1   19   21                                                       
CONECT    2   21   24                                                       
CONECT    3   24                                                            
CONECT    4   21   22                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19    1   17                                                       
CONECT   20   18                                                            
CONECT   21    1    2    4                                                  
CONECT   22    4   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24    2    3   23                                                  
CONECT   25   23   27                                                       
CONECT   26   22   28                                                       
CONECT   27   25   28   29                                                  
CONECT   28   26   27                                                       
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0249835
HETATM    1  C1  UNL     1      -9.870   0.576  -1.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.692  -0.870  -1.319  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.488  -0.979  -0.393  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.248  -0.500  -1.078  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.039  -0.632  -0.138  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.209   0.168   1.093  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.071   0.118   2.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.767   0.743   1.678  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.065   0.344   0.457  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.704   1.055   0.365  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.848   0.664   1.518  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.528   1.316   1.467  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.231   0.923   0.213  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.388  -0.579   0.155  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.125  -0.984  -1.131  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.497  -0.372  -1.197  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.308  -0.769  -0.107  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.602  -0.278  -0.042  1.00  0.00           C  
HETATM   19  N1  UNL     1       6.638  -0.999  -0.528  1.00  0.00           N  
HETATM   20  C18 UNL     1       7.896  -0.582  -0.493  1.00  0.00           C  
HETATM   21  C19 UNL     1       8.968  -1.294  -0.979  1.00  0.00           C  
HETATM   22  C20 UNL     1      10.252  -0.805  -0.914  1.00  0.00           C  
HETATM   23  C21 UNL     1      10.512   0.441  -0.347  1.00  0.00           C  
HETATM   24  C22 UNL     1      11.886   0.999  -0.259  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.441   1.145   0.136  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.143   0.669   0.078  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.072   1.386   0.567  1.00  0.00           C  
HETATM   28  O2  UNL     1       7.306   2.510   1.078  1.00  0.00           O  
HETATM   29  O3  UNL     1       5.864   0.875   0.480  1.00  0.00           O  
HETATM   30  H1  UNL     1      -9.423   0.753  -2.693  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.353   1.216  -0.965  1.00  0.00           H  
HETATM   32  H3  UNL     1     -10.942   0.854  -1.691  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.571  -1.510  -2.202  1.00  0.00           H  
HETATM   34  H5  UNL     1     -10.579  -1.186  -0.745  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.740  -0.379   0.509  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.341  -2.033  -0.082  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.367   0.555  -1.407  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.028  -1.095  -1.969  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.141  -1.737   0.200  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.112  -0.615  -0.670  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.452   1.254   0.831  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.120  -0.242   1.646  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.380   0.603   3.013  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.822  -0.969   2.290  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.855   1.883   1.643  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.139   0.588   2.612  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.616   0.835  -0.419  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.921  -0.732   0.310  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.882   2.146   0.294  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.211   0.687  -0.566  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.804  -0.438   1.580  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.324   0.958   2.515  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.061   0.913   2.378  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.474   2.397   1.627  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.234   1.426   0.123  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.664   1.304  -0.655  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.999  -0.966   0.991  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.381  -1.040   0.109  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.274  -2.088  -1.035  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.527  -0.781  -2.030  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.526   0.714  -1.265  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.939  -0.737  -2.172  1.00  0.00           H  
HETATM   63  H34 UNL     1       8.821  -2.263  -1.428  1.00  0.00           H  
HETATM   64  H35 UNL     1      11.119  -1.340  -1.287  1.00  0.00           H  
HETATM   65  H36 UNL     1      12.116   1.711  -1.073  1.00  0.00           H  
HETATM   66  H37 UNL     1      12.047   1.554   0.695  1.00  0.00           H  
HETATM   67  H38 UNL     1      12.645   0.172  -0.260  1.00  0.00           H  
HETATM   68  H39 UNL     1       9.640   2.129   0.584  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18
CONECT   18   19   19   29
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   63
CONECT   22   23   23   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   26   68
CONECT   26   27
CONECT   27   28   28   29
END

HMDB0249835
     RDKit          3D
Cetilistat
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.8697    0.5761   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6919   -0.8696   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878   -0.9788   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -0.5002   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -0.6323   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.1682    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.1184    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.7432    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.3441    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0554    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.6639    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    1.3162    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.9230    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.5785    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.9844   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.3725   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.7694   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.2781   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -0.9994   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -0.5822   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.2943   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -0.8047   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    0.4412   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.9994   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409    1.1452    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.6693    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.3861    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    2.5098    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    0.8753    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.7534   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3526    1.2160   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9424    0.8540   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5714   -1.5097   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5795   -1.1856   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403   -0.3793    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3409   -2.0325   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    0.5555   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -1.0953   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.7366    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -0.6145   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    1.2536    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.2420    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801    0.6035    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -0.9689    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    1.8828    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.5879    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.8350   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7319    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    2.1459    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.6870   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.4383    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.9580    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.9127    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    2.3974    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.4261    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3040   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.9659    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -1.0404    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.0883   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -0.7805   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7139   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.7368   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -2.2632   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195   -1.3396   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.7108   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472    1.5539    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445    0.1719   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400    2.1288    0.5841 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 18  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 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
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
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 13 55  1  0
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 15 59  1  0
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 16 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oblean	Kegg
2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one	MeSH
ATL-962	MeSH

Chemical Formula

C₂₅H₃₉NO₃

Average Molecular Weight

401.5821

Monoisotopic Molecular Weight

401.292994119

IUPAC Name

2-(hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one

Traditional Name

cetilistat

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1

InChI Identifier

InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

InChI Key

MVCQKIKWYUURMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Not Available

Direct Parent

Benzoxazines

Alternative Parents

Substituents

Benzoxazine
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Lactone
Ether
Azacycle
Oxacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	8.64	ALOGPS
logP	9.26	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.89 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	121.46 m³·mol⁻¹	ChemAxon
Polarizability	51.21 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]+	210.323	30932474
DeepCCS	[M-H]-	207.018	30932474
DeepCCS	[M-2H]-	241.795	30932474
DeepCCS	[M+Na]+	218.082	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	206.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetilistat	CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1	3884.8	Standard polar	33892256
Cetilistat	CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1	3005.5	Standard non polar	33892256
Cetilistat	CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1	3238.5	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 - Cetilistat GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2920000000-a3200a9911c680c45786	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetilistat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cetilistat 10V, Positive-QTOF	splash10-0udi-0251900000-aa907899f9046ca96001	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 20V, Positive-QTOF	splash10-004i-3940100000-11921d08b6e552f516fb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 40V, Positive-QTOF	splash10-01po-4900000000-f12dfa1db83969f3746e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 10V, Negative-QTOF	splash10-0nmi-0390400000-e38a9c459d5efb35e292	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 20V, Negative-QTOF	splash10-114i-0943200000-2e5b2baa1b334fd188bc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 40V, Negative-QTOF	splash10-001l-7900000000-7a869d2c284b7eece6ca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 10V, Positive-QTOF	splash10-0udi-0000900000-9f022ead6451c829a0c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 20V, Positive-QTOF	splash10-0udi-1724900000-b1453b608dfba8f010bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 40V, Positive-QTOF	splash10-05po-9610000000-98078bf35f16ef1c5975	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 10V, Negative-QTOF	splash10-0udi-0300900000-dd206a208e5c0e9f835d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 20V, Negative-QTOF	splash10-0it9-0901200000-2be768dc8067422a6ac1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetilistat 40V, Negative-QTOF	splash10-00di-0900000000-d23b180fe51e8219c8cb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06586

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8128526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cetilistat

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cetilistat (HMDB0249835)

MOL for HMDB0249835 (Cetilistat)

3D MOL for HMDB0249835 (Cetilistat)

3D SDF for HMDB0249835 (Cetilistat)

3D-SDF for HMDB0249835 (Cetilistat)

PDB for HMDB0249835 (Cetilistat)

3D PDB for HMDB0249835 (Cetilistat)

SMILES for HMDB0249835 (Cetilistat)

INCHI for HMDB0249835 (Cetilistat)

Structure for HMDB0249835 (Cetilistat)

3D Structure for HMDB0249835 (Cetilistat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra