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Showing metabocard for 3-Phenoxypropionic acid (HMDB0002229)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:43 UTC
Update Date2023-02-21 17:16:17 UTC
HMDB IDHMDB0002229
Secondary Accession Numbers
  • HMDB02229
Metabolite Identification
Common Name3-Phenoxypropionic acid
Description3-Phenoxypropionic acid belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid. Based on a literature review very few articles have been published on 3-Phenoxypropionic acid.
Structure
Data?1676999777
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002229 (3-Phenoxypropionic acid)


  Mrv1652305261923582D          

 12 12  0  0  0  0            999 V2000
   25.6078   -6.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -3.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7512   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -4.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002229 (3-Phenoxypropionic acid)

HMDB0002229
     RDKit          3D
3-Phenoxypropionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2708   -1.0492    1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.3340    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.9718    0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.8947   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -0.2545    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -0.7774   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2594   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7704    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2457    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.7042   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.3179   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.8079   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    1.3361   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.9967    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.7873   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.4006    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.8359    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.2395    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    2.0454    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.0930    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.7507   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.6118   -1.7640 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0002229 (3-Phenoxypropionic acid)


  Mrv1652305261923582D          

 12 12  0  0  0  0            999 V2000
   25.6078   -6.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -3.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7512   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -4.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3223   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002229

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <INCHI_KEY>
BUSOTUQRURCMCM-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.960164235483198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenoxypropanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.530570595

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.21496881918698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842589846040489

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.3052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-phenoxypropionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002229 (3-Phenoxypropionic acid)

HMDB0002229
     RDKit          3D
3-Phenoxypropionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2708   -1.0492    1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.3340    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.9718    0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.8947   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -0.2545    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -0.7774   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2594   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7704    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2457    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.7042   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.3179   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.8079   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    1.3361   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.9967    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.7873   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.4006    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.8359    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.2395    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    2.0454    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.0930    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.7507   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.6118   -1.7640 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0002229 (3-Phenoxypropionic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      47.801 -11.529   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      50.469  -6.909   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      51.802  -9.219   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      49.135 -10.759   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.135  -9.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.469  -8.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.801 -13.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.135 -13.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.467 -13.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.135 -15.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.467 -15.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.801 -16.149   0.000  0.00  0.00           C+0
CONECT    1    4    7                                                       
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    3    5                                                  
CONECT    7    1    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0002229 (3-Phenoxypropionic acid)

COMPND    HMDB0002229
HETATM    1  O1  UNL     1      -4.271  -1.049   1.662  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.708  -0.334   0.756  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.144   0.972   0.571  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.615  -0.895  -0.073  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.285  -0.255   0.271  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.233  -0.777  -0.481  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.040  -0.259  -0.311  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.326   0.770   0.565  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.620   1.246   0.694  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.663   0.704  -0.050  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.359  -0.318  -0.914  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.061  -0.808  -1.056  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.242   1.336  -0.360  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.538  -1.997   0.111  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.847  -0.787  -1.151  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.036  -0.401   1.341  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.336   0.836   0.121  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.565   1.239   1.166  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.876   2.045   1.370  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.655   1.093   0.073  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.166  -0.751  -1.498  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.926  -1.612  -1.764  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0002229 (3-Phenoxypropionic acid)

OC(=O)CCOC1=CC=CC=C1
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INCHI for HMDB0002229 (3-Phenoxypropionic acid)

InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-PhenoxypropionateGenerator
3-Phenoxy-propanoateHMDB
3-Phenoxy-propanoic acidHMDB
3-PhenoxypropanoateHMDB, Generator
3-Phenoxypropanoic acidHMDB
b-PhenoxypropionateHMDB
b-Phenoxypropionic acidHMDB
beta-PhenoxypropionateHMDB
beta-Phenoxypropionic acidHMDB
3-Phenoxypropionic acidMeSH
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3-phenoxypropanoic acid
Traditional Nameβ-phenoxypropionic acid
CAS Registry Number7170-38-9
SMILES
OC(=O)CCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChI KeyBUSOTUQRURCMCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class3-phenoxypropionic acids
Direct Parent3-phenoxypropionic acids
Alternative Parents
Substituents
  • 3-phenoxypropionic acid
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point97.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.62 g/LALOGPS
logP1.52ALOGPS
logP1.53ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.31 m³·mol⁻¹ChemAxon
Polarizability16.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.70131661259
DarkChem[M-H]-131.58831661259
DeepCCS[M+H]+134.0830932474
DeepCCS[M-H]-131.05330932474
DeepCCS[M-2H]-167.90630932474
DeepCCS[M+Na]+143.43830932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-137.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.89 minutes32390414
Predicted by Siyang on May 30, 202211.3673 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.18 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1678.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid379.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid143.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid441.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid495.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)84.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid944.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid368.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1058.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA262.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water88.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenoxypropionic acidOC(=O)CCOC1=CC=CC=C12776.1Standard polar33892256
3-Phenoxypropionic acidOC(=O)CCOC1=CC=CC=C11457.2Standard non polar33892256
3-Phenoxypropionic acidOC(=O)CCOC1=CC=CC=C11486.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Phenoxypropionic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCOC1=CC=CC=C11531.9Semi standard non polar33892256
3-Phenoxypropionic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCOC1=CC=CC=C11766.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenoxypropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9200000000-030ca7339f3e4b2dce6f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenoxypropionic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9300000000-825e73711cf9a3cb60e42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenoxypropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Phenoxypropionic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00kb-0900000000-a1fb205661d5eb6feec22012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Phenoxypropionic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000i-9200000000-54e6c3689cab25558c8f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Phenoxypropionic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00b9-9000000000-b3403c57e643ed7e51482012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 10V, Positive-QTOFsplash10-0002-0900000000-670c8ca5c6c83eef25312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 20V, Positive-QTOFsplash10-00dj-3900000000-c6a963beedc1a04a1e0e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 40V, Positive-QTOFsplash10-004i-9000000000-8244960af1516bc748102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 10V, Negative-QTOFsplash10-014i-3900000000-48f7aee81c18032ed8472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 20V, Negative-QTOFsplash10-0006-9600000000-243e85f6a138474468dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-ef6a78a7fe21057b5a462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 10V, Negative-QTOFsplash10-0006-9000000000-dfe59d67c9ea59bf2c512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 10V, Positive-QTOFsplash10-014j-1900000000-1de31f3d943260d3aa752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 20V, Positive-QTOFsplash10-0a6r-9100000000-da240a5ba35b5f78bd282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenoxypropionic acid 40V, Positive-QTOFsplash10-004i-9000000000-01c5e8d22dffe6e5a5b22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)2012-12-05Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022919
KNApSAcK IDNot Available
Chemspider ID73626
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6561
PubChem Compound81596
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)Download (PDF)
General References
  1. Vaccaro WD, Sher R, Berlin M, Shih NY, Aslanian R, Schwerdt JH, McCormick KD, Piwinski JJ, West RE Jr, Anthes JC, Williams SM, Wu RL, She HS, Rivelli MA, Mutter JC, Corboz MR, Hey JA, Favreau L: Novel histamine H3 receptor antagonists based on the 4-[(1H-imidazol-4-yl)methyl]piperidine scaffold. Bioorg Med Chem Lett. 2006 Jan 15;16(2):395-9. Epub 2005 Oct 21. [PubMed:16246552 ]