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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:20:19 UTC

Update Date

2021-09-26 23:15:45 UTC

HMDB ID

HMDB0258662

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid

Description

3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(5-(4-(cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid 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

  Mrv1652309112122202D          

 38 42  0  0  0  0            999 V2000
    8.8023    3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2148    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0  0  0  0
  9 38  1  0  0  0  0
M  END

HMDB0258662
     RDKit          3D
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl...
 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112122202D          

 38 42  0  0  0  0            999 V2000
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258662

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=C(OCC2=CC3=C(C=C2)C(=O)NO3)C=CC(=C1)C(=O)C1=C(O)C=C(OC2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27NO8/c31-24-15-21(37-20-3-1-2-4-20)8-10-22(24)28(34)19-6-11-25(18(14-19)7-12-27(32)33)36-16-17-5-9-23-26(13-17)38-30-29(23)35/h5-6,8-11,13-15,20,31H,1-4,7,12,16H2,(H,30,35)(H,32,33)

> <INCHI_KEY>
DALCQQSLNPLQFZ-UHFFFAOYSA-N

> <FORMULA>
C29H27NO8

> <MOLECULAR_WEIGHT>
517.534

> <EXACT_MASS>
517.173666833

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6818903996204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-oxo-2,3-dihydro-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.535314861000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.064651779357696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3019518836376314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4833597285687965

> <JCHEM_POLAR_SURFACE_AREA>
131.39000000000001

> <JCHEM_REFRACTIVITY>
137.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-oxo-2H-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258662
     RDKit          3D
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl...
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.4278   -3.0501   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.7019    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.5056    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.4864   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.9966   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -0.2094    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.2324    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.3089    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.1703    3.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.0147    4.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    0.2680    2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    1.4144    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    1.4519    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    0.2888    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    0.0847    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    0.9866   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2814    0.7001    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.5281   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -0.1773   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    0.6848   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.9174    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.9058    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -2.0794    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.8626    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8681    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.3527    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.3353   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3694   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    0.2506   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -0.5328   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065   -0.3819   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6664   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    1.1413   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8194    0.6312   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    2.1902   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    2.3641    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    1.4692   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.2955   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -2.3149    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -3.0577   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -2.9281   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.9452   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.6208   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.6355    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.3717    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    2.3356    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    2.0583   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    0.4484    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9750    1.5474   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -1.3740   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6863   -0.7502   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -1.1202   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883    0.3322   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    1.6214   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    0.0762   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -1.8628    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -3.0398    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.2901    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    1.3168    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    1.2309   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.5873   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -1.3868   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -1.0248   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697    2.7041   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.9624    0.2581 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 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
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 26  6  1  0
 38 29  1  0
 22 11  1  0
 37 32  1  0
 20 16  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 35 64  1  0
 38 65  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      16.431   5.983   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.971   5.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.447   4.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.201   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.955   4.518   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.201   2.073   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.867   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.867  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.534  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.534   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.866  -2.547   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.864  -2.547   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.534  -2.547   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25                                                       
CONECT   33   17   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    9                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0258662
HETATM    1  O1  UNL     1       3.428  -3.050  -0.010  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.264  -2.702   0.175  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.813  -2.506   1.451  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.277  -2.486  -0.899  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.138  -0.997  -1.213  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.072  -0.209   0.098  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.039  -0.232   0.905  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.117   0.309   2.219  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.061   0.170   3.058  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.968  -0.015   4.231  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.350   0.268   2.357  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.038   1.414   2.143  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.247   1.452   1.490  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.849   0.289   0.997  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.987   0.085   0.295  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.862   0.987  -0.305  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.281   0.700   0.069  1.00  0.00           C  
HETATM   18  C14 UNL     1      -8.582  -0.528  -0.729  1.00  0.00           C  
HETATM   19  C15 UNL     1      -8.029  -0.177  -2.095  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.840   0.685  -1.854  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.100  -0.917   1.239  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.923  -0.906   1.879  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.169  -2.079   2.111  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.323   0.863   2.594  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.364   0.868   1.722  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.338   0.353   0.446  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.323   0.335  -0.472  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.276   0.369  -1.243  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.701   0.251  -1.112  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.499  -0.533  -1.892  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.907  -0.382  -2.003  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.476   0.666  -1.266  1.00  0.00           C  
HETATM   33  C27 UNL     1       9.788   1.141  -1.183  1.00  0.00           C  
HETATM   34  O7  UNL     1      10.819   0.631  -1.775  1.00  0.00           O  
HETATM   35  N1  UNL     1       9.721   2.190  -0.366  1.00  0.00           N  
HETATM   36  O8  UNL     1       8.531   2.364   0.031  1.00  0.00           O  
HETATM   37  C28 UNL     1       7.726   1.469  -0.488  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.370   1.296  -0.379  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.361  -2.315   2.256  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.363  -3.058  -0.754  1.00  0.00           H  
HETATM   41  H3  UNL     1       1.721  -2.928  -1.886  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.077  -0.945  -1.650  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.767  -0.621  -1.968  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.860  -0.635   0.617  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.659   2.372   2.529  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.830   2.336   1.326  1.00  0.00           H  
HETATM   47  H9  UNL     1      -6.578   2.058  -0.214  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.382   0.448   1.148  1.00  0.00           H  
HETATM   49  H11 UNL     1      -8.975   1.547  -0.229  1.00  0.00           H  
HETATM   50  H12 UNL     1      -8.010  -1.374  -0.334  1.00  0.00           H  
HETATM   51  H13 UNL     1      -9.686  -0.750  -0.768  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.703  -1.120  -2.622  1.00  0.00           H  
HETATM   53  H15 UNL     1      -8.788   0.332  -2.712  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.824   1.621  -2.385  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.918   0.076  -2.017  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.509  -1.863   0.836  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.537  -3.040   1.816  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.414   1.290   3.578  1.00  0.00           H  
HETATM   59  H21 UNL     1       3.301   1.317   2.107  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.167   1.231  -2.025  1.00  0.00           H  
HETATM   61  H23 UNL     1       4.098  -0.587  -1.975  1.00  0.00           H  
HETATM   62  H24 UNL     1       6.114  -1.387  -2.452  1.00  0.00           H  
HETATM   63  H25 UNL     1       8.495  -1.025  -2.605  1.00  0.00           H  
HETATM   64  H26 UNL     1      10.570   2.704  -0.103  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.789   1.962   0.258  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    7   26
CONECT    7    8   44
CONECT    8    9   24   24
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   21
CONECT   15   16
CONECT   16   17   20   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   54   55
CONECT   21   22   22   56
CONECT   22   23
CONECT   23   57
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27
CONECT   27   28
CONECT   28   29   60   61
CONECT   29   30   30   38
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   37
CONECT   33   34   34   35
CONECT   35   36   64
CONECT   36   37
CONECT   37   38   38
CONECT   38   65
END

HMDB0258662
     RDKit          3D
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl...
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.4278   -3.0501   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.7019    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.5056    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.4864   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.9966   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -0.2094    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.2324    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.3089    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.1703    3.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.0147    4.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    0.2680    2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    1.4144    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    1.4519    1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    0.2888    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    0.0847    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    0.9866   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2814    0.7001    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.5281   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -0.1773   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    0.6848   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.9174    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.9058    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -2.0794    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.8626    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8681    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.3527    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.3353   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3694   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    0.2506   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -0.5328   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065   -0.3819   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6664   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    1.1413   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8194    0.6312   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    2.1902   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    2.3641    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    1.4692   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.2955   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -2.3149    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -3.0577   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -2.9281   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.9452   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.6208   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.6355    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.3717    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    2.3356    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    2.0583   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    0.4484    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9750    1.5474   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -1.3740   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6863   -0.7502   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -1.1202   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883    0.3322   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238    1.6214   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    0.0762   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -1.8628    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -3.0398    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.2901    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    1.3168    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    1.2309   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.5873   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -1.3868   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -1.0248   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697    2.7041   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.9624    0.2581 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 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
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 26  6  1  0
 38 29  1  0
 22 11  1  0
 37 32  1  0
 20 16  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 35 64  1  0
 38 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[D]isoxazol-6-yl)methoxy)phenyl)propanoate	Generator
3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-hydroxy-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoate	HMDB
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxy-1,2-benzisoxazol-6-yl)methoxy)phenyl)propionic acid	MeSH

Chemical Formula

C₂₉H₂₇NO₈

Average Molecular Weight

517.534

Monoisotopic Molecular Weight

517.173666833

IUPAC Name

3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-oxo-2,3-dihydro-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoic acid

Traditional Name

3-{5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(3-oxo-2H-1,2-benzoxazol-6-yl)methoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=C(OCC2=CC3=C(C=C2)C(=O)NO3)C=CC(=C1)C(=O)C1=C(O)C=C(OC2CCCC2)C=C1

InChI Identifier

InChI=1S/C29H27NO8/c31-24-15-21(37-20-3-1-2-4-20)8-10-22(24)28(34)19-6-11-25(18(14-19)7-12-27(32)33)36-16-17-5-9-23-26(13-17)38-30-29(23)35/h5-6,8-11,13-15,20,31H,1-4,7,12,16H2,(H,30,35)(H,32,33)

InChI Key

DALCQQSLNPLQFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
3-phenylpropanoic-acid
Benzisoxazolone
Benzisoxazole
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Azole
Heteroaromatic compound
Vinylogous acid
Isoxazole
Lactam
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.51	ALOGPS
logP	5.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.39 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.52 m³·mol⁻¹	ChemAxon
Polarizability	54.68 Å³	ChemAxon
Number of Rings	5	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]+	219.482	30932474
DeepCCS	[M-H]-	217.086	30932474
DeepCCS	[M-2H]-	250.093	30932474
DeepCCS	[M+Na]+	225.395	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid	OC(=O)CCC1=C(OCC2=CC3=C(C=C2)C(=O)NO3)C=CC(=C1)C(=O)C1=C(O)C=C(OC2CCCC2)C=C1	5911.4	Standard polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid	OC(=O)CCC1=C(OCC2=CC3=C(C=C2)C(=O)NO3)C=CC(=C1)C(=O)C1=C(O)C=C(OC2CCCC2)C=C1	4139.5	Standard non polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid	OC(=O)CCC1=C(OCC2=CC3=C(C=C2)C(=O)NO3)C=CC(=C1)C(=O)C1=C(O)C=C(OC2CCCC2)C=C1	5039.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C)OC2=C1	4724.9	Semi standard non polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C)OC2=C1	4182.2	Standard non polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C)OC2=C1	5178.7	Standard polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)OC2=C1	5339.9	Semi standard non polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)OC2=C1	4602.8	Standard non polar	33892256
3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(C(=O)C2=CC=C(OC3CCCC3)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)OC2=C1	5243.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25069717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23626877

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 3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid (HMDB0258662)

MOL for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

3D MOL for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

3D SDF for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

3D-SDF for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

PDB for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

3D PDB for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

SMILES for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

INCHI for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

Structure for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

3D Structure for HMDB0258662 (3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra