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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:53:39 UTC

Update Date

2021-09-26 23:11:09 UTC

HMDB ID

HMDB0255908

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octimibate

Description

Octimibate, also known as octimibic acid, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on Octimibate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octimibate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octimibate 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


  Mrv1652309112117532D          

 34 37  0  0  0  0            999 V2000
   -2.8697   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -3.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0255908
     RDKit          3D
Octimibate
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.9732    1.7485    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    0.8939    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.0277   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455   -0.2467    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -1.1227    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.3720    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.2431   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.8083   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.6847   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.0123   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.4836   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.8349   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.5941   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.0708   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.5353   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    1.8974   -2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.3532   -3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    1.4988   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.1437   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.3002   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.2481   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.9142    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3839    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    1.0457    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    2.1962    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    2.7269    2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.0642    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -0.3162    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.3294    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.4537    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.4691    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.3265    4.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.1133    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.1034    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.9054   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.8809    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.0714    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -1.5613   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.9281    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.5419   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.0065    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.0509    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.5403   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.9202   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -2.3060   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -3.0248   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.6377   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.1386   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -2.6623   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.5848   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    3.4159   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    1.8983   -4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -0.5306   -4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -1.3566   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.5103    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    0.6368    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    2.6895    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    3.6273    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.5118    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.0803    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.0799    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2888    5.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.7328    4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -1.7466    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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 18 19  1  0
 19 20  2  0
 14 21  2  0
 21 22  1  0
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 12  1  0
 34 29  1  0
 20 15  1  0
 27 22  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
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 10 48  1  0
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 16 50  1  0
 17 51  1  0
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 26 58  1  0
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 30 60  1  0
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 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END


  Mrv1652309112117532D          

 34 37  0  0  0  0            999 V2000
   -2.8697   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -3.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  6  1  0  0  0  0
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 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
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  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255908

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCOC1=NC(=C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)

> <INCHI_KEY>
JJNUVQIGQRFZAC-UHFFFAOYSA-N

> <FORMULA>
C29H30N2O3

> <MOLECULAR_WEIGHT>
454.57

> <EXACT_MASS>
454.225642834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01453005656439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]octanoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
7.645223129666668

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503110183003165

> <JCHEM_PKA_STRONGEST_BASIC>
2.4165885496313333

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
143.66379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(1,4,5-triphenylimidazol-2-yl)oxy]octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255908
     RDKit          3D
Octimibate
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.9732    1.7485    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    0.8939    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.0277   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455   -0.2467    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -1.1227    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.3720    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.2431   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.8083   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.6847   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.0123   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.4836   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.8349   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.5941   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.0708   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.5353   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    1.8974   -2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.3532   -3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    1.4988   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.1437   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.3002   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.2481   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.9142    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3839    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    1.0457    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    2.1962    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    2.7269    2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.0642    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -0.3162    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.3294    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.4537    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.4691    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.3265    4.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.1133    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.1034    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.9054   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.8809    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.0714    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -1.5613   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.9281    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.5419   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.0065    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.0509    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.5403   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.9202   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -2.3060   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -3.0248   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.6377   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.1386   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -2.6623   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.5848   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    3.4159   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    1.8983   -4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -0.5306   -4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -1.3566   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.5103    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    0.6368    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    2.6895    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    3.6273    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.5118    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.0803    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.0799    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2888    5.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.7328    4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -1.7466    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 12  1  0
 34 29  1  0
 20 15  1  0
 27 22  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  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      -5.357  -5.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.730  -3.714   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.199  -3.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.294  -4.799   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.920  -6.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.452  -6.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.762  -4.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.008  -3.304   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.514  -3.624   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.675  -5.156   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.268  -5.782   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.343  -5.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.676  -5.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.010  -5.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.344  -5.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.677  -5.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.011  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.345  -5.156   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.678  -5.926   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.012  -5.156   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.678  -7.466   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.659  -2.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.338  -1.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.483  -0.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.948  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.268  -2.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.123  -3.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.619  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.150  -1.736   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.776  -0.329   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.871   0.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.340   0.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.287  -0.651   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    8   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0255908
HETATM    1  O1  UNL     1       7.973   1.749   0.671  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.156   0.894   0.210  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.589   1.028  -1.035  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.845  -0.247   1.069  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.734  -1.123   0.547  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.435  -0.372   0.425  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.299  -1.243  -0.082  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.555  -1.808  -1.428  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.453  -2.685  -1.911  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.146  -2.012  -2.044  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.586  -1.484  -0.867  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.639  -0.835  -0.893  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.470  -0.594  -1.922  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.562   0.071  -1.503  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.709   0.535  -2.247  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.948   1.897  -2.294  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.048   2.353  -3.006  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.908   1.499  -3.665  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.667   0.144  -3.616  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.583  -0.300  -2.915  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.393   0.248  -0.145  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.296   0.914   0.792  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.550   0.384   1.013  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.369   1.046   1.904  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.990   2.196   2.571  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.728   2.727   2.347  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.909   2.064   1.455  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.203  -0.316   0.214  1.00  0.00           N  
HETATM   29  C24 UNL     1      -0.693  -0.329   1.542  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.389   0.454   1.881  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.913   0.469   3.156  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.348  -0.326   4.160  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.734  -1.113   3.833  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.229  -1.103   2.556  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.324   1.905  -1.447  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.755  -0.881   1.165  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.522   0.071   2.100  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.043  -1.561  -0.437  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.588  -1.928   1.307  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.527   0.542  -0.189  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.121  -0.006   1.449  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.154  -2.051   0.647  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.432  -0.540  -0.142  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.636  -0.920  -2.130  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.551  -2.306  -1.489  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.755  -3.025  -2.953  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.379  -3.638  -1.325  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.218  -1.139  -2.764  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.369  -2.662  -2.517  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.278   2.585  -1.779  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.239   3.416  -3.045  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.756   1.898  -4.211  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.337  -0.531  -4.131  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.387  -1.357  -2.870  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.913  -0.510   0.527  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.356   0.637   2.085  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.677   2.690   3.274  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.429   3.627   2.867  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.924   2.512   1.304  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.851   1.080   1.133  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.766   1.080   3.438  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.788  -0.289   5.151  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.181  -1.733   4.594  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.096  -1.747   2.336  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12
CONECT   12   13   13   28
CONECT   13   14
CONECT   14   15   21   21
CONECT   15   16   16   20
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   54
CONECT   21   22   28
CONECT   22   23   23   27
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   26   57
CONECT   26   27   27   58
CONECT   27   59
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   60
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   63
CONECT   34   64
END

HMDB0255908
     RDKit          3D
Octimibate
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.9732    1.7485    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    0.8939    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.0277   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455   -0.2467    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -1.1227    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.3720    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.2431   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.8083   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.6847   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.0123   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.4836   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.8349   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.5941   -1.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.0708   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.5353   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    1.8974   -2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.3532   -3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    1.4988   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.1437   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -0.3002   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.2481   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.9142    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3839    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    1.0457    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    2.1962    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    2.7269    2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.0642    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -0.3162    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.3294    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.4537    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.4691    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.3265    4.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.1133    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.1034    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.9054   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.8809    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.0714    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -1.5613   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.9281    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.5419   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.0065    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.0509    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.5403   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.9202   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -2.3060   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -3.0248   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.6377   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.1386   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -2.6623   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.5848   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    3.4159   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    1.8983   -4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -0.5306   -4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871   -1.3566   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.5103    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    0.6368    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    2.6895    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    3.6273    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.5118    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.0803    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.0799    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.2888    5.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.7328    4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -1.7466    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 12  1  0
 34 29  1  0
 20 15  1  0
 27 22  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octimibic acid	Generator
8-[(1,4,5-Triphenyl-1H-imidazol-2-yl)oxy]octanoate	HMDB
8-((1,4,5-Triphenylimidazol-2-yl)oxy)octanoic acid	HMDB

Chemical Formula

C₂₉H₃₀N₂O₃

Average Molecular Weight

454.57

Monoisotopic Molecular Weight

454.225642834

IUPAC Name

8-[(1,4,5-triphenyl-1H-imidazol-2-yl)oxy]octanoic acid

Traditional Name

8-[(1,4,5-triphenylimidazol-2-yl)oxy]octanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCOC1=NC(=C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)

InChI Key

JJNUVQIGQRFZAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

4-phenylimidazole
1-phenylimidazole
5-phenylimidazole
1,2,4,5-tetrasubstituted imidazole
Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Alkyl aryl ether
Amino fatty acid
Heterocyclic fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.53	ALOGPS
logP	7.65	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.66 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.601	30932474
DeepCCS	[M-H]-	208.243	30932474
DeepCCS	[M-2H]-	242.306	30932474
DeepCCS	[M+Na]+	218.472	30932474
AllCCS	[M+H]+	211.7	32859911
AllCCS	[M+H-H2O]+	209.6	32859911
AllCCS	[M+NH4]+	213.5	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	210.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octimibate	OC(=O)CCCCCCCOC1=NC(=C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	5032.3	Standard polar	33892256
Octimibate	OC(=O)CCCCCCCOC1=NC(=C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3464.8	Standard non polar	33892256
Octimibate	OC(=O)CCCCCCCOC1=NC(=C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3648.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octimibate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-3729100000-94859d121dd707603482	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octimibate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octimibate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octimibate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

59105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65676

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 Octimibate (HMDB0255908)

MOL for HMDB0255908 (Octimibate)

3D MOL for HMDB0255908 (Octimibate)

3D SDF for HMDB0255908 (Octimibate)

3D-SDF for HMDB0255908 (Octimibate)

PDB for HMDB0255908 (Octimibate)

3D PDB for HMDB0255908 (Octimibate)

SMILES for HMDB0255908 (Octimibate)

INCHI for HMDB0255908 (Octimibate)

Structure for HMDB0255908 (Octimibate)

3D Structure for HMDB0255908 (Octimibate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra