Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:17:21 UTC

Update Date

2021-09-26 23:03:53 UTC

HMDB ID

HMDB0251714

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eflucimibe

Description

Eflucimibe belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on Eflucimibe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eflucimibe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eflucimibe 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


  Mrv1652309112111172D          

 33 34  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

HMDB0251714
     RDKit          3D
Eflucimibe
 76 77  0  0  0  0  0  0  0  0999 V2000
    8.6700   -2.9304   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -3.5587    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.6716    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -1.2656    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.2579    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.1242   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.0324    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.4710    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.3401    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.6620    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.4202   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.7876   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.9445   -2.5361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.6227   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.1800   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.3537   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.7622   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -0.5186   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.6276   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -2.8912   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -4.0862   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0784   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -4.3803   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -1.9967   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889   -2.1426   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -0.7276   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168    0.3977   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    3.4451   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.4913   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.2170    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    4.8749    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    3.8312    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    3.1341    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -2.5009    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -3.7171   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -2.1193   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -4.5503    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -3.7097   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   -2.6243    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -3.1639    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.6838    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -0.8209    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.7740    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.8189   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.5686   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.0633   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    2.0546    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1469    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.5146    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.0960    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.4474   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0082    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1446   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.3071    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.9512   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.7403   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    3.4605   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    3.1214   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    2.9432   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.5866   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -1.5853   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.8672   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -4.5043    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8327   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9032   -4.5455   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -1.2470    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -2.9894    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3845   -2.3803   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854    1.0654   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.0862   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    1.0239    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    4.7523   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    6.0491    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    5.4025    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    3.5578    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.3248    0.5143 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 18  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
M  END


  Mrv1652309112111172D          

 33 34  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251714

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCSC(C(=O)NC1=C(C)C(C)=C(O)C(C)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)

> <INCHI_KEY>
ZXEIEKDGPVTZLD-UHFFFAOYSA-N

> <FORMULA>
C29H43NO2S

> <MOLECULAR_WEIGHT>
469.73

> <EXACT_MASS>
469.301450803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91200457213252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dodecylsulfanyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-phenylacetamide

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
9.774329436333336

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.3596401105982

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.253119698549

> <JCHEM_PKA_STRONGEST_BASIC>
-5.912215156557459

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
145.5944

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecylsulfanyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-phenylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251714
     RDKit          3D
Eflucimibe
 76 77  0  0  0  0  0  0  0  0999 V2000
    8.6700   -2.9304   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -3.5587    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.6716    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -1.2656    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.2579    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.1242   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.0324    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.4710    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.3401    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.6620    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.4202   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.7876   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.9445   -2.5361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.6227   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.1800   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.3537   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.7622   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -0.5186   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.6276   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -2.8912   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -4.0862   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0784   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -4.3803   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -1.9967   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889   -2.1426   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -0.7276   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168    0.3977   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    3.4451   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.4913   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.2170    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    4.8749    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    3.8312    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    3.1341    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -2.5009    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -3.7171   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -2.1193   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -4.5503    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -3.7097   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   -2.6243    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -3.1639    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.6838    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -0.8209    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.7740    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.8189   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.5686   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.0633   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    2.0546    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1469    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.5146    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.0960    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.4474   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0082    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1446   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.3071    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.9512   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.7403   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    3.4605   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    3.1214   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    2.9432   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.5866   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -1.5853   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.8672   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -4.5043    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8327   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9032   -4.5455   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -1.2470    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -2.9894    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3845   -2.3803   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854    1.0654   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.0862   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    1.0239    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    4.7523   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    6.0491    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    5.4025    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    3.5578    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.3248    0.5143 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 18  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  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       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      25.340 -19.250   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0251714
HETATM    1  C1  UNL     1       8.670  -2.930  -0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.424  -3.559   0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.026  -2.672   1.714  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.720  -1.266   1.267  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.580  -1.258   0.271  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.254   0.124  -0.189  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.853   1.032   0.925  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.626   0.471   1.605  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.453   0.340   0.667  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.066   1.662   0.096  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.854   1.420  -0.846  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.524   2.788  -1.377  1.00  0.00           C  
HETATM   13  S1  UNL     1      -0.785   2.945  -2.536  1.00  0.00           S  
HETATM   14  C13 UNL     1      -2.444   2.623  -2.040  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.764   1.180  -1.786  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.846   0.354  -1.930  1.00  0.00           O  
HETATM   17  N1  UNL     1      -4.052   0.762  -1.400  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.513  -0.519  -1.128  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.715  -1.628  -1.139  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.185  -2.891  -0.845  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.287  -4.086  -0.868  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.526  -3.078  -0.520  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.947  -4.380  -0.233  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.348  -1.997  -0.500  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.789  -2.143  -0.129  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.849  -0.728  -0.802  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.817   0.398  -0.793  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.893   3.445  -0.880  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.774   4.491  -0.983  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.159   5.217   0.142  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.645   4.875   1.372  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.760   3.831   1.504  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.402   3.134   0.362  1.00  0.00           C  
HETATM   34  H1  UNL     1       9.267  -2.501   0.778  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.216  -3.717  -0.601  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.349  -2.119  -0.715  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.702  -4.550   0.990  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.623  -3.710  -0.170  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.905  -2.624   2.389  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.172  -3.164   2.219  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.413  -0.684   2.161  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.636  -0.821   0.851  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.698  -1.774   0.649  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.966  -1.819  -0.621  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.146   0.569  -0.723  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.421   0.063  -0.920  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.624   2.055   0.586  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.649   1.147   1.698  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.905  -0.515   2.031  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.342   1.096   2.495  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.646  -0.447  -0.060  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.585  -0.008   1.288  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.811   2.145  -0.535  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.679   2.307   0.887  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.048   0.951  -0.244  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.211   0.740  -1.641  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.408   3.460  -0.481  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.483   3.121  -1.899  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.120   2.943  -2.889  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.744   1.587  -1.306  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.648  -1.585  -1.379  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.305  -3.867  -1.281  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.279  -4.504   0.162  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.795  -4.833  -1.515  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.903  -4.545  -0.010  1.00  0.00           H  
HETATM   66  H33 UNL     1      -8.173  -1.247   0.412  1.00  0.00           H  
HETATM   67  H34 UNL     1      -7.875  -2.989   0.615  1.00  0.00           H  
HETATM   68  H35 UNL     1      -8.384  -2.380  -1.006  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.585   1.065  -1.680  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.868   0.086  -0.975  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.777   1.024   0.091  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.171   4.752  -1.947  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.859   6.049   0.061  1.00  0.00           H  
HETATM   74  H41 UNL     1      -3.907   5.402   2.284  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.354   3.558   2.466  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.709   2.325   0.514  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14
CONECT   14   15   28   59
CONECT   15   16   16   17
CONECT   17   18   60
CONECT   18   19   19   26
CONECT   19   20   61
CONECT   20   21   22   22
CONECT   21   62   63   64
CONECT   22   23   24
CONECT   23   65
CONECT   24   25   26   26
CONECT   25   66   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   29   33
CONECT   29   30   72
CONECT   30   31   31   73
CONECT   31   32   74
CONECT   32   33   33   75
CONECT   33   76
END

HMDB0251714
     RDKit          3D
Eflucimibe
 76 77  0  0  0  0  0  0  0  0999 V2000
    8.6700   -2.9304   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -3.5587    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.6716    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -1.2656    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.2579    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.1242   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.0324    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.4710    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.3401    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.6620    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.4202   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.7876   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.9445   -2.5361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.6227   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    1.1800   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.3537   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.7622   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -0.5186   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -1.6276   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -2.8912   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -4.0862   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -3.0784   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -4.3803   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -1.9967   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889   -2.1426   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -0.7276   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168    0.3977   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    3.4451   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    4.4913   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    5.2170    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    4.8749    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    3.8312    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    3.1341    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -2.5009    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -3.7171   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -2.1193   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -4.5503    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -3.7097   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   -2.6243    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -3.1639    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.6838    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -0.8209    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.7740    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.8189   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.5686   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.0633   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    2.0546    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.1469    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.5146    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.0960    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.4474   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0082    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1446   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.3071    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.9512   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.7403   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    3.4605   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    3.1214   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    2.9432   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.5866   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -1.5853   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.8672   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -4.5043    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8327   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9032   -4.5455   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -1.2470    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -2.9894    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3845   -2.3803   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854    1.0654   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.0862   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    1.0239    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    4.7523   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    6.0491    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    5.4025    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    3.5578    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.3248    0.5143 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 18  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₃NO₂S

Average Molecular Weight

469.73

Monoisotopic Molecular Weight

469.301450803

IUPAC Name

2-(dodecylsulfanyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-phenylacetamide

Traditional Name

2-(dodecylsulfanyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-phenylacetamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCSC(C(=O)NC1=C(C)C(C)=C(O)C(C)=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)

InChI Key

ZXEIEKDGPVTZLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Anilide
M-cresol
O-cresol
N-arylamide
Phenol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Sulfenyl compound
Dialkylthioether
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.66	ALOGPS
logP	9.77	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	145.59 m³·mol⁻¹	ChemAxon
Polarizability	58.91 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]+	227.173	30932474
DeepCCS	[M-H]-	223.913	30932474
DeepCCS	[M-2H]-	259.402	30932474
DeepCCS	[M+Na]+	235.57	30932474
AllCCS	[M+H]+	219.9	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.8	32859911
AllCCS	[M-H]-	207.6	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eflucimibe	CCCCCCCCCCCCSC(C(=O)NC1=C(C)C(C)=C(O)C(C)=C1)C1=CC=CC=C1	4647.4	Standard polar	33892256
Eflucimibe	CCCCCCCCCCCCSC(C(=O)NC1=C(C)C(C)=C(O)C(C)=C1)C1=CC=CC=C1	3605.8	Standard non polar	33892256
Eflucimibe	CCCCCCCCCCCCSC(C(=O)NC1=C(C)C(C)=C(O)C(C)=C1)C1=CC=CC=C1	3809.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eflucimibe,2TMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C)C(C)=C1C)[Si](C)(C)C)C1=CC=CC=C1	3670.4	Semi standard non polar	33892256
Eflucimibe,2TMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C)C(C)=C1C)[Si](C)(C)C)C1=CC=CC=C1	3109.5	Standard non polar	33892256
Eflucimibe,2TMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C)C(C)=C1C)[Si](C)(C)C)C1=CC=CC=C1	3872.2	Standard polar	33892256
Eflucimibe,2TBDMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)=C1C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4107.4	Semi standard non polar	33892256
Eflucimibe,2TBDMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)=C1C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3540.0	Standard non polar	33892256
Eflucimibe,2TBDMS,isomer #1	CCCCCCCCCCCCSC(C(=O)N(C1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)=C1C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4040.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-7933000000-e20e10370a5f2f4a9c2f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eflucimibe GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 10V, Negative-QTOF	splash10-0gb9-0626900000-9578a71420b97796657b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 20V, Negative-QTOF	splash10-0ufr-1900000000-7e33065338ab578757e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 40V, Negative-QTOF	splash10-00dl-3920000000-df7c90d4f39392c31985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 10V, Positive-QTOF	splash10-01di-0960300000-09656387910d3be5d261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 20V, Positive-QTOF	splash10-014l-5890100000-0140841f36f5968da32e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eflucimibe 40V, Positive-QTOF	splash10-001u-8940000000-d28c1470f690bde4b11d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13791854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15388958

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 Eflucimibe (HMDB0251714)

MOL for HMDB0251714 (Eflucimibe)

3D MOL for HMDB0251714 (Eflucimibe)

3D SDF for HMDB0251714 (Eflucimibe)

3D-SDF for HMDB0251714 (Eflucimibe)

PDB for HMDB0251714 (Eflucimibe)

3D PDB for HMDB0251714 (Eflucimibe)

SMILES for HMDB0251714 (Eflucimibe)

INCHI for HMDB0251714 (Eflucimibe)

Structure for HMDB0251714 (Eflucimibe)

3D Structure for HMDB0251714 (Eflucimibe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra