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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
Predicted Chromatographic Properties
Spectra
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 ]