Hmdb loader

Showing metabocard for Clomoxir (HMDB0250351)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:21:21 UTC
Update Date2021-09-26 23:01:46 UTC
HMDB IDHMDB0250351
Secondary Accession NumbersNone
Metabolite Identification
Common NameClomoxir
DescriptionClomoxir belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on Clomoxir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clomoxir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clomoxir 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250351 (Clomoxir)

  Mrv1652309112109212D          

 18 19  0  0  0  0            999 V2000
   -1.3570   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -4.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -4.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250351 (Clomoxir)

HMDB0250351
     RDKit          3D
Clomoxir
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8289   -1.3133   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.1551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.2269    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.1505   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.2802    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6432    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3900   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9730   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3916    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5435    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8853   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.1406   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.9746   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.9023   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3310    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.5674    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.3485   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.9807   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.5599    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2899    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.0385    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4149    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.6960    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.1147   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.6305   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.6859   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.9987   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.4534   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.2676    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.7620   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.4087   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.1944    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.8719    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.2864    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1780   -0.5905 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18  4  1  0
 16 10  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END
Download

3D SDF for HMDB0250351 (Clomoxir)

  Mrv1652309112109212D          

 18 19  0  0  0  0            999 V2000
   -1.3570   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -4.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -4.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250351

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)

> <INCHI_KEY>
ACZKTJZXXSHIGF-UHFFFAOYSA-N

> <FORMULA>
C14H17ClO3

> <MOLECULAR_WEIGHT>
268.74

> <EXACT_MASS>
268.0866221

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.406936536934456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.114375677666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8435341543746535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2773126797779275

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.4145

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250351 (Clomoxir)

HMDB0250351
     RDKit          3D
Clomoxir
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8289   -1.3133   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.1551   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.2269    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.1505   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.2802    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6432    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3900   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9730   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3916    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5435    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8853   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.1406   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.9746   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.9023   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3310    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.5674    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.3485   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.9807   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.5599    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2899    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.0385    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -0.4149    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.6960    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.1147   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.6305   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.6859   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.9987   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    2.4534   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.2676    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.7620   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.4087   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.1944    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.8719    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    2.2864    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1780   -0.5905 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18  4  1  0
 16 10  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END
Download

PDB for HMDB0250351 (Clomoxir)

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      -2.533  -4.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.929  -5.277   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       9.336  -3.850   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -2.935  -7.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.382  -8.203   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.755  -8.666   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4   16                                             
CONECT    3    2    1                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0250351 (Clomoxir)

COMPND    HMDB0250351
HETATM    1  O1  UNL     1      -4.829  -1.313  -1.258  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.944  -1.155  -0.390  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.576  -2.227   0.406  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.287   0.151  -0.201  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.231   0.280   0.855  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.050  -0.643   0.641  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.357  -0.390  -0.667  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.204   0.973  -0.835  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.261   1.392   0.124  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.478   0.543   0.060  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.492   0.885  -0.841  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.645   0.141  -0.942  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.833  -0.975  -0.150  1.00  0.00           C  
HETATM   14 CL1  UNL     1       6.287  -1.902  -0.287  1.00  0.00          CL  
HETATM   15  C12 UNL     1       3.866  -1.331   0.734  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.700  -0.567   0.828  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.203   1.349  -0.323  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.284   0.981  -1.309  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.138  -2.560   1.182  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.858   1.290   0.998  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.694  -0.038   1.821  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.347  -0.415   1.464  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.323  -1.696   0.709  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.508  -1.115  -0.701  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.974  -0.631  -1.540  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.662   1.686  -0.867  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.669   0.999  -1.858  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.494   2.453  -0.065  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.853   1.268   1.156  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.340   1.762  -1.461  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.415   0.409  -1.633  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.976  -2.194   1.370  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.953  -0.872   1.540  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.942   2.286   0.196  1.00  0.00           H  
HETATM   35  H17 UNL     1      -5.278   1.178  -0.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   17   18
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   15   16   16   32
CONECT   16   33
CONECT   17   18   34   35
END
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SMILES for HMDB0250351 (Clomoxir)

OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1
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INCHI for HMDB0250351 (Clomoxir)

InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[5-(4-Chlorophenyl)pentyl]oxirane-2-carboxylateHMDB
2-(5-(4-Chlorophenyl)pentyl)oxirane-2-carboxylic acidHMDB
Sodium 2-(5-(4-chlorophenyl)pentyl)oxirane-2-carboxylateHMDB
Chemical FormulaC14H17ClO3
Average Molecular Weight268.74
Monoisotopic Molecular Weight268.0866221
IUPAC Name2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid
Traditional Name2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1(CCCCCC2=CC=C(Cl)C=C2)CO1
InChI Identifier
InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)
InChI KeyACZKTJZXXSHIGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Chlorobenzene
  • Halobenzene
  • Halogenated fatty acid
  • Heterocyclic fatty acid
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Oxirane carboxylic acid
  • Oxirane carboxylic acid or derivatives
  • Benzenoid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organochloride
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID48977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54221
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]