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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:40 UTC

Update Date

2021-09-26 23:01:16 UTC

HMDB ID

HMDB0250054

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid

Description

3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]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-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]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

HMDB0250054
     RDKit          3D
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3996   -1.0416   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.1432   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    1.1616   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.3215   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    0.7499    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.6459   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.8270   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.2550    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.4999    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8074    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.2672    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.4674    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.1821   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.0778   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.3847   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    1.0424    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    0.6625    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    2.4369    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -1.7930   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -1.6394   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.1319   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.7716   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665   -1.9759   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.6117    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234    1.8211   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    0.5464   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    1.6876   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.1619    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.7584    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.4747    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.0856   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.4709    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.4111    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.0726    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.3057    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -0.0210    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -1.5217    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.6039   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    0.9556   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.4278   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.5018   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -2.3734   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1265   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  END


  Mrv1652309112109012D          

 20 20  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250054

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)

> <INCHI_KEY>
ILSCWPMGTDPATI-UHFFFAOYSA-N

> <FORMULA>
C15H23NO4

> <MOLECULAR_WEIGHT>
281.352

> <EXACT_MASS>
281.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.71853521020093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.7958652579133846

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.087971415888088

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.844896454020492

> <JCHEM_PKA_STRONGEST_BASIC>
9.666167261095826

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
76.2841

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250054
     RDKit          3D
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3996   -1.0416   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.1432   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    1.1616   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.3215   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    0.7499    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.6459   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.8270   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.2550    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.4999    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8074    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.2672    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.4674    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.1821   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.0778   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.3847   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    1.0424    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    0.6625    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    2.4369    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -1.7930   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -1.6394   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.1319   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.7716   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665   -1.9759   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.6117    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234    1.8211   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    0.5464   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    1.6876   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.1619    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.7584    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.4747    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.0856   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.4709    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.4111    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.0726    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.3057    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -0.0210    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -1.5217    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.6039   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    0.9556   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.4278   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.5018   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -2.3734   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1265   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0250054
HETATM    1  C1  UNL     1      -6.400  -1.042  -0.454  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.484   0.143  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.631   1.162  -1.153  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.065  -0.322  -0.136  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.242   0.750   0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.800   0.646  -0.266  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.123   1.827  -0.163  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.150  -0.255   0.906  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.006  -0.500   0.724  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.386  -0.807   0.486  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.259  -0.267   1.259  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.615  -0.467   0.965  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.065  -1.182  -0.087  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.430  -1.078  -0.587  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.932   0.385  -0.780  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.393   1.042   0.389  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.544   0.663   1.584  1.00  0.00           O  
HETATM   18  O4  UNL     1       6.788   2.437   0.234  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.026  -1.793  -0.858  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.638  -1.639  -0.610  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.374  -1.132  -1.552  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.441  -0.772  -0.102  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.067  -1.976  -0.015  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.711   0.612   0.900  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.823   1.821  -1.104  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.575   0.546  -2.106  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.625   1.688  -1.151  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.019  -1.162   0.502  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.661   1.758   0.459  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.074   0.475   1.445  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.591   0.086  -1.115  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.481   2.471   0.510  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.425   0.411   1.830  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.858  -1.073   0.917  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.938   0.306   2.164  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.408  -0.021   1.644  1.00  0.00           H  
HETATM   37  H17 UNL     1       6.168  -1.522   0.172  1.00  0.00           H  
HETATM   38  H18 UNL     1       5.556  -1.604  -1.574  1.00  0.00           H  
HETATM   39  H19 UNL     1       5.035   0.956  -1.164  1.00  0.00           H  
HETATM   40  H20 UNL     1       6.638   0.428  -1.603  1.00  0.00           H  
HETATM   41  H21 UNL     1       7.549   2.502  -0.475  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.377  -2.373  -1.679  1.00  0.00           H  
HETATM   43  H23 UNL     1       0.870  -2.127  -1.098  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28
CONECT    5    6   29   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   19
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   17   18
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   43
END

HMDB0250054
     RDKit          3D
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3996   -1.0416   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.1432   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    1.1616   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.3215   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    0.7499    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.6459   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.8270   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.2550    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.4999    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8074    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.2672    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.4674    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -1.1821   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.0778   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.3847   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    1.0424    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    0.6625    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    2.4369    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -1.7930   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -1.6394   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742   -1.1319   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.7716   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665   -1.9759   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    0.6117    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234    1.8211   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    0.5464   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    1.6876   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.1619    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.7584    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.4747    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.0856   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    2.4709    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.4111    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.0726    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.3057    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -0.0210    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -1.5217    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.6039   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    0.9556   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.4278   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.5018   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -2.3734   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -2.1265   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionic acid	ChEBI
3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionate	Generator
3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate	Generator

Chemical Formula

C₁₅H₂₃NO₄

Average Molecular Weight

281.352

Monoisotopic Molecular Weight

281.162708225

IUPAC Name

3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoic acid

Traditional Name

3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1

InChI Identifier

InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)

InChI Key

ILSCWPMGTDPATI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Amino acid
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:143310 )
ethanolamines (CHEBI:143310 )
carboxylic acid (CHEBI:143310 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.5	ALOGPS
logP	-0.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.28 m³·mol⁻¹	ChemAxon
Polarizability	31.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.338	30932474
DeepCCS	[M-H]-	169.98	30932474
DeepCCS	[M-2H]-	202.867	30932474
DeepCCS	[M+Na]+	178.432	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	171.4	32859911
AllCCS	[M+Na]+	172.2	32859911
AllCCS	[M-H]-	168.0	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid	CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1	3946.9	Standard polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid	CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1	2328.4	Standard non polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid	CC(C)NCC(O)COC1=CC=C(CCC(O)=O)C=C1	2319.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2543.0	Semi standard non polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2516.2	Standard non polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2669.0	Standard polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.2	Semi standard non polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.7	Standard non polar	33892256
3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-9830000000-d62cbbd52d639d86e196	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 10V, Positive-QTOF	splash10-03di-0090000000-e76a1cf72a9b0cdafb26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 20V, Positive-QTOF	splash10-022a-4590000000-d5ed5d61e4cacf3dcf44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 40V, Positive-QTOF	splash10-0ab9-9300000000-8c540637d3acc0e94016	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 10V, Negative-QTOF	splash10-0159-0960000000-c72859e7f503c4241987	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 20V, Negative-QTOF	splash10-01b9-2900000000-8b39978bef25ab65b24e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid 40V, Negative-QTOF	splash10-01b9-0900000000-5fcd7c06cf6219c21700	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133620

PDB ID

Not Available

ChEBI ID

143310

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-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid (HMDB0250054)

MOL for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D MOL for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D SDF for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D-SDF for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

PDB for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D PDB for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

SMILES for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

INCHI for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

Structure for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

3D Structure for HMDB0250054 (3-{4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra